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Crystals 2019, 9(1), 26; https://doi.org/10.3390/cryst9010026

Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation

1,2 and 1,2,*
1
CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, 55 East Zhongguancun Road, P.O. Box 2735, Beijing 100190, China
2
School of Physical Sciences, University of Chinese Academy of Sciences, 19A Yuquan Road, Beijing 100049, China
*
Author to whom correspondence should be addressed.
Received: 11 December 2018 / Revised: 28 December 2018 / Accepted: 29 December 2018 / Published: 3 January 2019
(This article belongs to the Special Issue Ionic Liquid Crystals)
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Abstract

Five distinct crystal structures, based on experimental data or constructed manually, of ionic liquid [C14Mim][NO3] were heated in NPT molecular dynamics simulations under the same pressure such that they melted into the liquid crystal (LC) phase and then into the liquid phase. It was found that the more entropy-favored structure had a higher solid-LC transition temperature: Before the transition into the LC, all systems had to go through a metastable state with the side chains almost perpendicular to the polar layers. All those crystals finally melted into the same smectic-A LC structure irrelevant of the initial crystal structure. View Full-Text
Keywords: ionic liquid; phase behavior; crystal polymorphs; ionic liquid crystal ionic liquid; phase behavior; crystal polymorphs; ionic liquid crystal
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Cao, W.; Wang, Y. Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation. Crystals 2019, 9, 26.

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